Mrv1718010261720152D          

 36 38  0  0  0  0            999 V2000
    7.8440    1.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393    2.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673    1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    1.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    3.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    3.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673    3.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    3.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    2.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    3.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    4.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254    3.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01852

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)C([H])(C1=C([H])C2=C(SC3=C([H])C([H])=C([H])C([H])=C3C([H])(O)C2([H])[H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,14,18H,9H2,1H3,(H,19,20)

> <INCHI_KEY>
LKGZEJBRWPSWLF-UHFFFAOYSA-N

> <FORMULA>
C17H16O3S

> <MOLECULAR_WEIGHT>
300.37

> <EXACT_MASS>
300.082015549

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0129922386829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{10-hydroxy-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-yl}propanoic acid

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.675035656333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.160023794300283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.920115565508706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.166754851772592

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
84.41990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{10-hydroxy-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01852

> <NAME>
10-OH-zaltoprofen

$$$$